3-Ethoxycarbonyl-2'-iodobenzophenone , CAS No.890098-35-8

CAS: 890098-35-8 Cat. No.: E1270608 Fórmula: C₁₆H₁₃IO₃ Peso molecular: 380.181 PubChem CID: 24722833

Storage

Room temperature

Shipped In

Normal

Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

• Sorrisos canónicos: CCOC(=O)C1=CC=CC(=C1)C(=O)C2=CC=CC=C2I
• IUPAC Name: ethyl 3-(2-iodobenzoyl)benzoate
• InChIKey: XUUIPZYODDWZDO-UHFFFAOYSA-N
• INCHI: 1S/C16H13IO3/c1-2-20-16(19)12-7-5-6-11(10-12)15(18)13-8-3-4-9-14(13)17/h3-10H,2H2,1H3
• SMILES isoméricas: CCOC(=O)C1=CC=CC(=C1)C(=O)C2=CC=CC=C2I
• PubChem CID: 24722833
• Peso molecular: 380.181

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Benzoic acid esters Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous halides Carboxylic acid esters Monocarboxylic acids and derivatives Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Aryl ketone - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Vinylogous halide - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organoiodide - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriedades químicas e físicas

• Peso molecular: 380.180 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 379.991 Da
• Monoisotopic Mass: 379.991 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 356.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1